5ELV
 
 | | Crystal structure of the GluA2 ligand-binding domain (S1S2J-L504-N775) in complex with glutamate and BPAM-521 at 1.92 A resolution | | Descriptor: | 4-Cyclopropyl-3,4-dihydro-7-hydroxy-2H-1,2,4-benzothiadiazine 1,1-dioxide, ACETATE ION, CHLORIDE ION, ... | | Authors: | Krintel, C, Juknaite, L, Frydenvang, K, Kastrup, J.S. | | Deposit date: | 2015-11-05 | | Release date: | 2016-05-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Enthalpy-Entropy Compensation in the Binding of Modulators at Ionotropic Glutamate Receptor GluA2.
Biophys.J., 110, 2016
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6VG0
 | | CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC ISOCITRATE DEHYDROGENASE (IDH1) R132H MUTANT IN COMPLEX WITH NADPH and AGI-15056 | | Descriptor: | Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, N~2~,N~4~-bis[(1R)-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine | | Authors: | Padyana, A, Jin, L. | | Deposit date: | 2020-01-07 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Vorasidenib (AG-881): A First-in-Class, Brain-Penetrant Dual Inhibitor of Mutant IDH1 and 2 for Treatment of Glioma.
Acs Med.Chem.Lett., 11, 2020
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4U4S
 | | Crystal structure of the GluA2 ligand-binding domain (S1S2J-L483Y-N754S) in complex with glutamate and BPAM25 at 1.90 A resolution. | | Descriptor: | 4-ethyl-3,4-dihydro-2H-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide, ACETATE ION, CHLORIDE ION, ... | | Authors: | Noerholm, A.B, Deva, T, Frydenvang, K, Kastrup, J.S. | | Deposit date: | 2014-07-24 | | Release date: | 2014-11-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Positive Allosteric Modulators of 2-Amino-3-(3-hydroxy-5-methylisoxazol-4-yl)propionic Acid Receptors Belonging to 4-Cyclopropyl-3,4-dihydro-2H-1,2,4-pyridothiadiazine Dioxides and Diversely Chloro-Substituted 4-Cyclopropyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-Dioxides.
J.Med.Chem., 57, 2014
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4U4X
 | | Crystal structure of the GluA2 ligand-binding domain (S1S2J-L483Y-N754S) in complex with glutamate and BPAM37 at 1.56 A resolution. | | Descriptor: | 4-ethyl-3,4-dihydro-2H-pyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Noerholm, A.B, Frydenvang, K, Kastrup, J.S. | | Deposit date: | 2014-07-24 | | Release date: | 2014-11-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Positive Allosteric Modulators of 2-Amino-3-(3-hydroxy-5-methylisoxazol-4-yl)propionic Acid Receptors Belonging to 4-Cyclopropyl-3,4-dihydro-2H-1,2,4-pyridothiadiazine Dioxides and Diversely Chloro-Substituted 4-Cyclopropyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-Dioxides.
J.Med.Chem., 57, 2014
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5BUU
 | | Crystal structure of the GluA2 ligand-binding domain (L483Y-N754S) in complex with glutamate and BPAM-321 at 2.07 A resolution | | Descriptor: | (3R)-7-chloro-2,3,4-trimethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide, 1,2-ETHANEDIOL, GLUTAMIC ACID, ... | | Authors: | Larsen, A.P, Tapken, D, Frydenvang, K, Kastrup, J.S. | | Deposit date: | 2015-06-04 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Synthesis and Pharmacology of Mono-, Di-, and Trialkyl-Substituted 7-Chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-Dioxides Combined with X-ray Structure Analysis to Understand the Unexpected Structure-Activity Relationship at AMPA Receptors.
Acs Chem Neurosci, 7, 2016
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6C6N
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6C6R
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6C6P
 | | Human squalene epoxidase (SQLE, squalene monooxygenase) structure with FAD and NB-598 | | Descriptor: | (2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Padyana, A.K, Jin, L. | | Deposit date: | 2018-01-19 | | Release date: | 2019-01-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure and inhibition mechanism of the catalytic domain of human squalene epoxidase.
Nat Commun, 10, 2019
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4N07
 | | Crystal structure of the GluA2 ligand-binding domain (S1S2J-L483Y-N754S) in complex with glutamate and BPAM-344 at 1.87 A resolution | | Descriptor: | 4-cyclopropyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide, ACETATE ION, CACODYLATE ION, ... | | Authors: | Noerholm, A.B, Frydenvang, K, Kastrup, J.S. | | Deposit date: | 2013-10-01 | | Release date: | 2013-11-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Synthesis, pharmacological and structural characterization, and thermodynamic aspects of GluA2-positive allosteric modulators with a 3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide scaffold.
J.Med.Chem., 56, 2013
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4JA8
 | | Complex of Mitochondrial Isocitrate Dehydrogenase R140Q Mutant with AGI-6780 Inhibitor | | Descriptor: | 1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[3-(trifluoromethyl)phenyl]urea, CALCIUM ION, GLYCEROL, ... | | Authors: | Wei, W, Chen, L, Wu, M, Jiang, F, Travins, J, Qian, K, DeLaBarre, B. | | Deposit date: | 2013-02-18 | | Release date: | 2013-04-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Targeted inhibition of mutant IDH2 in leukemia cells induces cellular differentiation.
Science, 340, 2013
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6VEI
 | | Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with NADPH and AG-881 (Vorasidenib) Inhibitor | | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxaoctatriacontane-1,38-diol, 6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine, ACETATE ION, ... | | Authors: | Padyana, A, Jin, L. | | Deposit date: | 2020-01-02 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Vorasidenib (AG-881): A First-in-Class, Brain-Penetrant Dual Inhibitor of Mutant IDH1 and 2 for Treatment of Glioma.
Acs Med.Chem.Lett., 11, 2020
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6VFZ
 | | Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with NADPH and AG-881 (Vorasidenib) Inhibitor. | | Descriptor: | 6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine, CALCIUM ION, Isocitrate dehydrogenase [NADP], ... | | Authors: | Padyana, A, Jin, L. | | Deposit date: | 2020-01-07 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Vorasidenib (AG-881): A First-in-Class, Brain-Penetrant Dual Inhibitor of Mutant IDH1 and 2 for Treatment of Glioma.
Acs Med.Chem.Lett., 11, 2020
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6VND
 | | Quaternary Complex of human dihydroorotate dehydrogenase (DHODH) with flavin mononucleotide (FMN), orotic acid and AG-636 | | Descriptor: | 1-methyl-5-(2'-methyl[1,1'-biphenyl]-4-yl)-1H-benzotriazole-7-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | | Authors: | Padyana, A, Jin, L. | | Deposit date: | 2020-01-29 | | Release date: | 2020-11-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Selective Vulnerability to Pyrimidine Starvation in Hematologic Malignancies Revealed by AG-636, a Novel Clinical-Stage Inhibitor of Dihydroorotate Dehydrogenase.
Mol.Cancer Ther., 19, 2020
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5YMS
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3ME3
 | | Activator-Bound Structure of Human Pyruvate Kinase M2 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 3-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl}aniline, Pyruvate kinase isozymes M1/M2, ... | | Authors: | Hong, B, Dimov, S, Tempel, W, Auld, D, Thomas, C, Boxer, M, Jianq, J.-K, Skoumbourdis, A, Min, S, Southall, N, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Inglese, J, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-03-31 | | Release date: | 2010-04-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Pyruvate kinase M2 activators promote tetramer formation and suppress tumorigenesis.
Nat.Chem.Biol., 8, 2012
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3U2Z
 | | Activator-Bound Structure of Human Pyruvate Kinase M2 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 6-(3-aminobenzyl)-4-methyl-2-methylsulfinyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one, Pyruvate kinase isozymes M1/M2, ... | | Authors: | Hong, B, Dimov, S, Tempel, W, Auld, D, Thomas, C, Boxer, M, Jianq, J.-K, Skoumbourdis, A, Min, S, Southall, N, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Inglese, J, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-10-04 | | Release date: | 2012-09-12 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Pyruvate kinase M2 activators promote tetramer formation and suppress tumorigenesis.
Nat.Chem.Biol., 8, 2012
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5TEK
 | | Apo Structure of 4-Hydroxy-tetrahydrodipicolinate Reductase from Mycobacterium tuberculosis | | Descriptor: | 4-hydroxy-tetrahydrodipicolinate reductase, CHLORIDE ION, SODIUM ION, ... | | Authors: | Mank, N, Pote, S, Arnette, K, Klapper, V, Chruszcz, M. | | Deposit date: | 2016-09-21 | | Release date: | 2017-10-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Comparative structural and mechanistic studies of 4-hydroxy-tetrahydrodipicolinate reductases from Mycobacterium tuberculosis and Vibrio vulnificus.
Biochim Biophys Acta Gen Subj, 1865, 2021
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5TEN
 | | Structure of 4-Hydroxy-tetrahydrodipicolinate Reductase from Vibrio vulnificus with 2,5 Furan Dicarboxylic and NADH with Intact Polyhistidine Tag | | Descriptor: | 2,5 Furan Dicarboxylic Acid, 4-hydroxy-tetrahydrodipicolinate reductase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Mank, N, Pote, S, Arnette, K, Klapper, V, Chruszcz, M. | | Deposit date: | 2016-09-22 | | Release date: | 2017-10-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Comparative structural and mechanistic studies of 4-hydroxy-tetrahydrodipicolinate reductases from Mycobacterium tuberculosis and Vibrio vulnificus.
Biochim Biophys Acta Gen Subj, 1865, 2021
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5TJZ
 | | Structure of 4-Hydroxytetrahydrodipicolinate Reductase from Mycobacterium tuberculosis with NADPH and 2,6 Pyridine Dicarboxylic Acid | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-ETHOXYETHOXY)ETHANOL, 4-hydroxy-tetrahydrodipicolinate reductase, ... | | Authors: | Mank, N.J, Arnette, A.K, Klapper, V, Chruszcz, M. | | Deposit date: | 2016-10-05 | | Release date: | 2018-01-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Comparative structural and mechanistic studies of 4-hydroxy-tetrahydrodipicolinate reductases from Mycobacterium tuberculosis and Vibrio vulnificus.
Biochim Biophys Acta Gen Subj, 1865, 2021
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5UGV
 | | DapB from Mycobacterium tuberculosis | | Descriptor: | 4-hydroxy-tetrahydrodipicolinate reductase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SULFATE ION, ... | | Authors: | Pote, S.P, Mank, N, Chruszcz, M. | | Deposit date: | 2017-01-10 | | Release date: | 2018-01-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Comparative structural and mechanistic studies of 4-hydroxy-tetrahydrodipicolinate reductases from Mycobacterium tuberculosis and Vibrio vulnificus.
Biochim Biophys Acta Gen Subj, 1865, 2021
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5TEJ
 | | Structure of 4-Hydroxy-tetrahydrodipicolinate Reductase from Vibrio vulnificus with 2,5 Furan Dicarboxylic and NADH | | Descriptor: | 2,5 Furan Dicarboxylic Acid, 4-hydroxy-tetrahydrodipicolinate reductase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Mank, N, Arnette, K, Klapper, V, Chruszcz, M. | | Deposit date: | 2016-09-21 | | Release date: | 2017-10-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Comparative structural and mechanistic studies of 4-hydroxy-tetrahydrodipicolinate reductases from Mycobacterium tuberculosis and Vibrio vulnificus.
Biochim Biophys Acta Gen Subj, 1865, 2021
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5VG2
 | | Intradiol ring-cleavage Dioxygenase from Tetranychus urticae | | Descriptor: | CACODYLATE ION, FE (III) ION, Intradiol ring-cleavage Dioxygenase | | Authors: | Schlachter, C, Klapper, V, Chruszcz, M. | | Deposit date: | 2017-04-10 | | Release date: | 2018-04-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Structural and functional characterization of an intradiol ring-cleavage dioxygenase from the polyphagous spider mite herbivore Tetranychus urticae Koch.
Insect Biochem.Mol.Biol., 107, 2019
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5US6
 | | Structure of Dihydrodipicolinate Reductase from Vibrio vulnificus Bound to NADH and 2,6 Pyridine Dicarboxylic Acid with Intact Polyhistidine Tag | | Descriptor: | 4-hydroxy-tetrahydrodipicolinate reductase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, PYRIDINE-2,6-DICARBOXYLIC ACID, ... | | Authors: | Mank, N.M, Arnette, A.K, Chruszcz, M. | | Deposit date: | 2017-02-13 | | Release date: | 2018-02-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Comparative structural and mechanistic studies of 4-hydroxy-tetrahydrodipicolinate reductases from Mycobacterium tuberculosis and Vibrio vulnificus.
Biochim Biophys Acta Gen Subj, 1865, 2021
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5TJY
 | | Structure of 4-Hydroxy-tetrahydrodipicolinate Reductase from Mycobacterium tuberculosis with 2,6 Pyridine Dicarboxylic Acid and NADH | | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-hydroxy-tetrahydrodipicolinate reductase, ... | | Authors: | Mank, N, Arnette, K, Klapper, V, Chruszcz, M. | | Deposit date: | 2016-10-05 | | Release date: | 2017-10-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Comparative structural and mechanistic studies of 4-hydroxy-tetrahydrodipicolinate reductases from Mycobacterium tuberculosis and Vibrio vulnificus.
Biochim Biophys Acta Gen Subj, 1865, 2021
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5TEM
 | | Structure of 4-Hydroxy-tetrahydrodipicolinate Reductase from Vibrio vulnificus with 2,6 Pyridine Dicarboxylic and NADH | | Descriptor: | 4-hydroxy-tetrahydrodipicolinate reductase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, PYRIDINE-2,6-DICARBOXYLIC ACID, ... | | Authors: | Mank, N, Arnette, K, Klapper, V, Chruszcz, M. | | Deposit date: | 2016-09-22 | | Release date: | 2017-10-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Comparative structural and mechanistic studies of 4-hydroxy-tetrahydrodipicolinate reductases from Mycobacterium tuberculosis and Vibrio vulnificus.
Biochim Biophys Acta Gen Subj, 1865, 2021
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